1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

C44H26O — CID 170657951

IUPAC1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)c23)c([2H])c1[2H]
InChIInChI=1S/C44H26O/c1-2-8-27(9-3-1)31-20-25-39-41(26-31)45-40-15-7-14-36(44(39)40)35-22-17-30-18-23-37-34(21-16-29-19-24-38(35)43(30)42(29)37)33-13-6-11-28-10-4-5-12-32(28)33/h1-26H/i1D,2D,3D,8D,9D
InChIKeyPUTRSXLEDLTPRC-NWCULCSXSA-N
MW575.72 g/mol
LogP12.64
Rot. Bonds3

About 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 170657951) has the molecular formula C44H26O and a molecular weight of 575.72 g/mol. Its IUPAC name is 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

Compound Name1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
PubChem CID170657951
Molecular FormulaC44H26O
Molecular Weight575.72 g/mol
Exact Mass575.23
IUPAC Name1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)c23)c([2H])c1[2H]
InChIInChI=1S/C44H26O/c1-2-8-27(9-3-1)31-20-25-39-41(26-31)45-40-15-7-14-36(44(39)40)35-22-17-30-18-23-37-34(21-16-29-19-24-38(35)43(30)42(29)37)33-13-6-11-28-10-4-5-12-32(28)33/h1-26H/i1D,2D,3D,8D,9D
InChIKeyPUTRSXLEDLTPRC-NWCULCSXSA-N
XLogP12.64
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
CID 170657960
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
CID 170658179
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
CID 170657974
1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658088
1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran
CID 170658135
1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran
CID 170658079
7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran
CID 167406489
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170662347
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 165169616
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333

Frequently Asked Questions

What is the IUPAC name of 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The IUPAC name of 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 170657951) is 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.
What is the SMILES notation for 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The canonical SMILES for 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)c23)c([2H])c1[2H].
What is the InChIKey of 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The InChIKey is PUTRSXLEDLTPRC-NWCULCSXSA-N. The full InChI is InChI=1S/C44H26O/c1-2-8-27(9-3-1)31-20-25-39-41(26-31)45-40-15-7-14-36(44(39)40)35-22-17-30-18-23-37-34(21-16-29-19-24-38(35)43(30)42(29)37)33-13-6-11-28-10-4-5-12-32(28)33/h1-26H/i1D,2D,3D,8D,9D.
What are the key properties of 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 575.72 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 170657951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).